Molecule

ID:28181

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₇O₃
Molecular Mass
321.33506
Exact Mass
321.1549375
Charge
0
InChI
InChI=1S/C13H19N7O3/c1-19(8-5-3-2-4-6-8)7-9-10(13(21)22)15-18-20(9)12-11(14)16-23-17-12/h8H,2-7H2,1H3,(H2,14,16)(H,21,22)
InChIKey
BEPALIXPHSEMKR-UHFFFAOYSA-N
Canonic Smiles
CN(C1CCCCC1)Cc1c(nnn1c1nonc1N)C(=O)O
Isomeric Smiles
n1(c(c(nn1)C(=O)O)CN(C1CCCCC1)C)c1c(non1)N
Calculated Properties
JChem
Acid pKa
2.5727541
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-1.3999419
LogD (pH = 7.4)
-1.4178063
Log P
-1.4001693
Molar Refractivity
84.7933
Polarizability
30.168512
Polar Surface Area
136.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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